2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C15H25N3O — CID 77031931

IUPAC2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCCC(C)NCc1ccccc1C(N)=NO
InChIInChI=1S/C15H25N3O/c1-3-4-5-8-12(2)17-11-13-9-6-7-10-14(13)15(16)18-19/h6-7,9-10,12,17,19H,3-5,8,11H2,1-2H3,(H2,16,18)
InChIKeyLBWMMJSCIUSGCH-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.84
Rot. Bonds8

About 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77031931) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77031931
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCCC(C)NCc1ccccc1C(N)=NO
InChIInChI=1S/C15H25N3O/c1-3-4-5-8-12(2)17-11-13-9-6-7-10-14(13)15(16)18-19/h6-7,9-10,12,17,19H,3-5,8,11H2,1-2H3,(H2,16,18)
InChIKeyLBWMMJSCIUSGCH-UHFFFAOYSA-N
XLogP2.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028016
2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032802
2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
CID 107117241
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031145
2-butyl-N'-hydroxybenzenecarboximidamide
CID 141269238
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
(2R)-N-(naphthalen-1-ylmethyl)octan-2-amine
CID 7322198
N-[[2-[2-(methylamino)ethyl]phenyl]methyl]heptan-2-amine
CID 104546914
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
CID 81368091

Frequently Asked Questions

What is the IUPAC name of 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77031931) is 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is CCCCCC(C)NCc1ccccc1C(N)=NO.
What is the InChIKey of 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LBWMMJSCIUSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-4-5-8-12(2)17-11-13-9-6-7-10-14(13)15(16)18-19/h6-7,9-10,12,17,19H,3-5,8,11H2,1-2H3,(H2,16,18).
What are the key properties of 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 263.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77031931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).